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PUBCHEM-ZINC06616726

 MMsINC code: MMs03822006
Type: Neutral
Formula: C18H17ClN2O4S
SMILES:   Clc1cc(C(O)=O)c(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1
InChI:   InChI=1/C18H17ClN2O4S/c1-10(2)25-13-6-3-11(4-7-13)16(22)21-18(26)20-15-8-5-12(19)9-14(15)17(23)24/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.863 g/mol  logS: -6.22685  SlogP: 3.9522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227065  Sterimol/B1: 2.22636  Sterimol/B2: 4.13638  Sterimol/B3: 4.94777
  Sterimol/B4: 5.22039  Sterimol/L: 20.4311 
 
 Surface and Volume Properties
  Accessible surface: 638.608  Positive charged surface: 325.632  Negative charged surface: 312.976  Volume: 342.625
  Hydrophobic surface: 406.764  Hydrophilic surface: 231.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03822007
PUBCHEM-ZINC06616726